2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid

C11H11N5O2S2 — CID 54488391

IUPAC2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=S)Nc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H11N5O2S2/c1-6(10(17)18)9(19)12-7-3-2-4-8(5-7)16-11(20)13-14-15-16/h2-6H,1H3,(H,12,19)(H,17,18)(H,13,15,20)
InChIKeyXTZNRFSXABYPQY-UHFFFAOYSA-N
MW309.38 g/mol
LogP1.78
Rot. Bonds4

About 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid

2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid (PubChem CID 54488391) has the molecular formula C11H11N5O2S2 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
PubChem CID54488391
Molecular FormulaC11H11N5O2S2
Molecular Weight309.38 g/mol
Exact Mass309.04
IUPAC Name2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid
SMILESCC(C(=O)O)C(=S)Nc1cccc(-n2[nH]nnc2=S)c1
InChIInChI=1S/C11H11N5O2S2/c1-6(10(17)18)9(19)12-7-3-2-4-8(5-7)16-11(20)13-14-15-16/h2-6H,1H3,(H,12,19)(H,17,18)(H,13,15,20)
InChIKeyXTZNRFSXABYPQY-UHFFFAOYSA-N
XLogP1.78
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
The IUPAC name of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid (CID 54488391) is 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid.
What is the SMILES notation for 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
The canonical SMILES for 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid is CC(C(=O)O)C(=S)Nc1cccc(-n2[nH]nnc2=S)c1.
What is the InChIKey of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
The InChIKey is XTZNRFSXABYPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2S2/c1-6(10(17)18)9(19)12-7-3-2-4-8(5-7)16-11(20)13-14-15-16/h2-6H,1H3,(H,12,19)(H,17,18)(H,13,15,20).
What are the key properties of 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid?
2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid has a molecular weight of 309.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-sulfanylidene-3-[3-(5-sulfanylidene-2H-tetrazol-1-yl)anilino]propanoic acid is sourced from PubChem (CID 54488391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).